CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07339_p0 (6766)

Formula C₉H₉NO₃

MW 179.18

InChIKey RPHLQSHHTJORHI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.86

logP -0.8073

PSA 57.61

MR 48.5738

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.92059

PM7_Total_Energy_ev -2297.49108

PM7_Electronic_Energy_ev -12182.51542

PM7_Dipole_Debye 9.71539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -1.519

PM7_COSMO_Area_square_ang 198.15

PM7_COSMO_Volue_cubic_ang 204.07

PM7_Electron_Affinity_ev 1.519

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 7.355

PM7_Global_Hardness_ev 3.6775

PM7_Global_Softness_ev 0.27192386131883073

PM7_Chemical_Potential_ev -5.1965

PM7_Electronigativity_ev 5.1965

PM7_Back_Donation_Energy_ev -0.919375

PM7_Electrophilicity_ev 3.671463256288239

OPENEYE_Name (3~{S})-3-hydroxy-1-methyl-2,3-dihydroindole-5,6-dione

SMILES C1=C2C(=CC(=O)C1=O)N(CC2O)C

Canonical_SMILES O[C@@H]1CN(C2=CC(=O)C(=O)C=C12)C

InChI 1/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3

InChI_3D 1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3/t9-/m1/s1

AuxInfo 1/0/N:9,1,2,7,3,4,5,6,8,10,11,12,13/rA:22cCCCCCCCCCNOOOHHHHHHHHH/rB:;d1;d2s3;s1;s2s5;;s3s7;;s4s7s9;d5;d6;s8;s1;s2;s7;s7;s8;s9;s9;s9;s13;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;3.0028,2.268,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;4.2093,-1.1876,0;.8677,-.9978,0;.868,2.0138,0;3.6573,.8369,0;3.6574,.1677,0;2.4904,-.7693,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;4.2093,-1.6876,0;

Duplicates DB07339_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07339_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07339_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07339_p0.sdf

Formula	C₉H₉NO₃
MW	179.18
InChIKey	RPHLQSHHTJORHI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.86
logP	-0.8073
PSA	57.61
MR	48.5738
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.92059
PM7_Total_Energy_ev	-2297.49108
PM7_Electronic_Energy_ev	-12182.51542
PM7_Dipole_Debye	9.71539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-1.519
PM7_COSMO_Area_square_ang	198.15
PM7_COSMO_Volue_cubic_ang	204.07
PM7_Electron_Affinity_ev	1.519
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	7.355
PM7_Global_Hardness_ev	3.6775
PM7_Global_Softness_ev	0.27192386131883073
PM7_Chemical_Potential_ev	-5.1965
PM7_Electronigativity_ev	5.1965
PM7_Back_Donation_Energy_ev	-0.919375
PM7_Electrophilicity_ev	3.671463256288239
OPENEYE_Name	(3~{S})-3-hydroxy-1-methyl-2,3-dihydroindole-5,6-dione
SMILES	C1=C2C(=CC(=O)C1=O)N(CC2O)C
Canonical_SMILES	O[C@@H]1CN(C2=CC(=O)C(=O)C=C12)C
InChI	1/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3
InChI_3D	1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3/t9-/m1/s1
AuxInfo	1/0/N:9,1,2,7,3,4,5,6,8,10,11,12,13/rA:22cCCCCCCCCCNOOOHHHHHHHHH/rB:;d1;d2s3;s1;s2s5;;s3s7;;s4s7s9;d5;d6;s8;s1;s2;s7;s7;s8;s9;s9;s9;s13;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;;0,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;3.0028,2.268,0;2.6938,1.3169,0;-.8653,-.5013,0;-.8675,1.5032,0;4.2093,-1.1876,0;.8677,-.9978,0;.868,2.0138,0;3.6573,.8369,0;3.6574,.1677,0;2.4904,-.7693,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;4.2093,-1.6876,0;
Duplicates	DB07339_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07339_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07339_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07339_p0.sdf